(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide

C13H18BrN3O3 — CID 100649732

IUPAC(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NCc1ccc(Br)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)11(12(15)18)16-7-8-4-5-9(14)10(6-8)17(19)20/h4-6,11,16H,7H2,1-3H3,(H2,15,18)/t11-/m0/s1
InChIKeyRNEPHHFDZBGEPD-NSHDSACASA-N
MW344.21 g/mol
LogP2.35
Rot. Bonds5

About (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide

(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide (PubChem CID 100649732) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
PubChem CID100649732
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](NCc1ccc(Br)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C13H18BrN3O3/c1-13(2,3)11(12(15)18)16-7-8-4-5-9(14)10(6-8)17(19)20/h4-6,11,16H,7H2,1-3H3,(H2,15,18)/t11-/m0/s1
InChIKeyRNEPHHFDZBGEPD-NSHDSACASA-N
XLogP2.35
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
2-[(4-bromophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124787
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
2-[(3-chlorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119127733
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide (CID 100649732) is (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide is CC(C)(C)[C@@H](NCc1ccc(Br)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide?
The InChIKey is RNEPHHFDZBGEPD-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-13(2,3)11(12(15)18)16-7-8-4-5-9(14)10(6-8)17(19)20/h4-6,11,16H,7H2,1-3H3,(H2,15,18)/t11-/m0/s1.
What are the key properties of (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide?
(2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide has a molecular weight of 344.21 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-3-nitrophenyl)methylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 100649732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).